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Nigranoic acid

CAT: 0926-FN65669-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FN65669-01Size:5 mg
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CAS Number
39111-07-4
MDL Number
MFCD28987443
Smiles
C[C@H] (CC/C=C (/C) \C (=O) O) [C@H]1CC[C@@]2 ([C@@]1 (CC[C@]34[C@H]2CC[C@H] ([C@]3 (C4) CCC (=O) O) C (=C) C) C) C
Molecular Formula
C30H46O4
Molecular Weight
470.68 g/mol
Controlled
No

Chemical Information

Nigranoic Acid

Nigranoic acid is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.

CAS Number39111-07-4
PubChem CID10814237
IUPAC Name(Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP8.5
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity903
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1
InChIKey
NJFOSFIPGRXARF-BRTULJEKSA-N
Chemical Structure
2D Structure
2D structure of Nigranoic Acid
CAS: 39111-07-4
CID: 10814237
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP38.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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